Structural Complex
Chemical ID: A1I5B
IUPAC Name: 2-[3,9-diisopropyl-6-(isopropylamino)-2,4,8,10-tetraketo-3,9-diaza-5lambda5,7lambda5-diphosphatetracyclo[5.3.0.01,5.05,11]decan-3-yl]-N-propargyl-acetamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1NC(=O)c2ccc3c4c(ccc1c24)C(=O)NC3=O
InChI: InChI=1S/C14H6N2O4/c17-11-5-1-2-6-10-8(14(20)16-12(6)18)4-3-7(9(5)10)13(19)15-11/h1-4H,(H,15,17,19)(H,16,18,20)
InChI Key: BODUWJSFPLUDMP-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C28 H31 N5 O5
Molecular weight: 517.576
Hydrogen Bond Acceptor: 7
Hydrogen Bond Donor: 3
Rotatable Bonds: 14
Heavy Atoms: 38
Systematic name
Program Version Descriptor
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C28H31N5O5/c1-8-9-29-20(34)12-32-25(35)16-10-19(31-14(4)5)24-22-17(26(36)33(15(6)7)28(24)38)11-18(30-13(2)3)23(21(16)22)27(32)37/h1,10-11,13-15,30-31H,9,12H2,2-7H3,(H,29,34)
InChIKey InChI 1.06 WUGVXCLCLPUGKU-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 CC(C)Nc1cc2C(=O)N(C(C)C)C(=O)c3c(NC(C)C)cc4C(=O)N(CC(=O)NCC#C)C(=O)c1c4c23
SMILES CACTVS 3.385 CC(C)Nc1cc2C(=O)N(C(C)C)C(=O)c3c(NC(C)C)cc4C(=O)N(CC(=O)NCC#C)C(=O)c1c4c23
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CC(C)Nc1cc2c3c4c1C(=O)N(C(=O)c4cc(c3C(=O)N(C2=O)CC(=O)NCC#C)NC(C)C)C(C)C
SMILES OpenEye OEToolkits 2.0.7 CC(C)Nc1cc2c3c4c1C(=O)N(C(=O)c4cc(c3C(=O)N(C2=O)CC(=O)NCC#C)NC(C)C)C(C)C
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